4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide

C24H29ClN4O3S2 — CID 41116271

IUPAC4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C24H29ClN4O3S2/c1-3-12-29(13-4-2)34(31,32)19-10-8-18(9-11-19)23(30)27-14-16-28(17-15-27)24-26-22-20(25)6-5-7-21(22)33-24/h5-11H,3-4,12-17H2,1-2H3
InChIKeyKVPAKBFMOFILAW-UHFFFAOYSA-N
MW521.11 g/mol
LogP4.72
Rot. Bonds8

About 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide

4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 41116271) has the molecular formula C24H29ClN4O3S2 and a molecular weight of 521.11 g/mol. Its IUPAC name is 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
PubChem CID41116271
Molecular FormulaC24H29ClN4O3S2
Molecular Weight521.11 g/mol
Exact Mass520.14
IUPAC Name4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C24H29ClN4O3S2/c1-3-12-29(13-4-2)34(31,32)19-10-8-18(9-11-19)23(30)27-14-16-28(17-15-27)24-26-22-20(25)6-5-7-21(22)33-24/h5-11H,3-4,12-17H2,1-2H3
InChIKeyKVPAKBFMOFILAW-UHFFFAOYSA-N
XLogP4.72
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.11
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981623
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
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
N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
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-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559
N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 43982035
4-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 43982092

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide (CID 41116271) is 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1.
What is the InChIKey of 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is KVPAKBFMOFILAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S2/c1-3-12-29(13-4-2)34(31,32)19-10-8-18(9-11-19)23(30)27-14-16-28(17-15-27)24-26-22-20(25)6-5-7-21(22)33-24/h5-11H,3-4,12-17H2,1-2H3.
What are the key properties of 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide?
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 521.11 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 41116271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).