N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

C29H40N4O3S2 — CID 43981623

IUPACN,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1
InChIInChI=1S/C29H40N4O3S2/c1-5-7-16-33(17-8-6-2)38(35,36)24-14-12-23(13-15-24)28(34)31-18-20-32(21-19-31)29-30-27-25(22(3)4)10-9-11-26(27)37-29/h9-15,22H,5-8,16-21H2,1-4H3
InChIKeyWGLJFPMAGNVSLV-UHFFFAOYSA-N
MW556.80 g/mol
LogP5.97
Rot. Bonds11

About N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide

N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 43981623) has the molecular formula C29H40N4O3S2 and a molecular weight of 556.80 g/mol. Its IUPAC name is N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID43981623
Molecular FormulaC29H40N4O3S2
Molecular Weight556.80 g/mol
Exact Mass556.25
IUPAC NameN,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1
InChIInChI=1S/C29H40N4O3S2/c1-5-7-16-33(17-8-6-2)38(35,36)24-14-12-23(13-15-24)28(34)31-18-20-32(21-19-31)29-30-27-25(22(3)4)10-9-11-26(27)37-29/h9-15,22H,5-8,16-21H2,1-4H3
InChIKeyWGLJFPMAGNVSLV-UHFFFAOYSA-N
XLogP5.97
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 16938640
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981621
4-(dibutylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938474
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
N-butyl-4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116441
4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 41116102
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 43981623) is N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C(C)C)cccc4s3)CC2)cc1.
What is the InChIKey of N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is WGLJFPMAGNVSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3S2/c1-5-7-16-33(17-8-6-2)38(35,36)24-14-12-23(13-15-24)28(34)31-18-20-32(21-19-31)29-30-27-25(22(3)4)10-9-11-26(27)37-29/h9-15,22H,5-8,16-21H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 556.80 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 43981623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).