N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide

C28H44N4O2S2 — CID 71451015

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H44N4O2S2/c1-5-17-32(23-12-15-25-26(19-23)35-27(29)30-25)18-16-20-6-10-22(11-7-20)31-36(33,34)24-13-8-21(9-14-24)28(2,3)4/h8-9,13-14,20,22-23,31H,5-7,10-12,15-19H2,1-4H3,(H2,29,30)/t20?,22?,23-/m0/s1
InChIKeyNTNSNTUTHBSPEL-SDVLMSEASA-N
MW532.82 g/mol
LogP5.52
Rot. Bonds9

About N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide (PubChem CID 71451015) has the molecular formula C28H44N4O2S2 and a molecular weight of 532.82 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide
PubChem CID71451015
Molecular FormulaC28H44N4O2S2
Molecular Weight532.82 g/mol
Exact Mass532.29
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H44N4O2S2/c1-5-17-32(23-12-15-25-26(19-23)35-27(29)30-25)18-16-20-6-10-22(11-7-20)31-36(33,34)24-13-8-21(9-14-24)28(2,3)4/h8-9,13-14,20,22-23,31H,5-7,10-12,15-19H2,1-4H3,(H2,29,30)/t20?,22?,23-/m0/s1
InChIKeyNTNSNTUTHBSPEL-SDVLMSEASA-N
XLogP5.52
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide (CID 71451015) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is NTNSNTUTHBSPEL-SDVLMSEASA-N. The full InChI is InChI=1S/C28H44N4O2S2/c1-5-17-32(23-12-15-25-26(19-23)35-27(29)30-25)18-16-20-6-10-22(11-7-20)31-36(33,34)24-13-8-21(9-14-24)28(2,3)4/h8-9,13-14,20,22-23,31H,5-7,10-12,15-19H2,1-4H3,(H2,29,30)/t20?,22?,23-/m0/s1.
What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 532.82 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 71451015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).