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

C28H38N4O2S2 — CID 46186708

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N4O2S2/c1-2-16-32(24-12-14-26-27(19-24)35-28(29)30-26)17-15-20-7-10-23(11-8-20)31-36(33,34)25-13-9-21-5-3-4-6-22(21)18-25/h3-6,9,13,18,20,23-24,31H,2,7-8,10-12,14-17,19H2,1H3,(H2,29,30)/t20?,23?,24-/m0/s1
InChIKeyRCHNJYNOHFAIOZ-BOYUCYPVSA-N
MW526.77 g/mol
LogP5.38
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide (PubChem CID 46186708) has the molecular formula C28H38N4O2S2 and a molecular weight of 526.77 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]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide
PubChem CID46186708
Molecular FormulaC28H38N4O2S2
Molecular Weight526.77 g/mol
Exact Mass526.24
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide
SMILESCCCN(CCC1CCC(NS(=O)(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N4O2S2/c1-2-16-32(24-12-14-26-27(19-24)35-28(29)30-26)17-15-20-7-10-23(11-8-20)31-36(33,34)25-13-9-21-5-3-4-6-22(21)18-25/h3-6,9,13,18,20,23-24,31H,2,7-8,10-12,14-17,19H2,1H3,(H2,29,30)/t20?,23?,24-/m0/s1
InChIKeyRCHNJYNOHFAIOZ-BOYUCYPVSA-N
XLogP5.38
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 55.38
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]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide (CID 46186708) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide.
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]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2ccc3ccccc3c2)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]naphthalene-2-sulfonamide?
The InChIKey is RCHNJYNOHFAIOZ-BOYUCYPVSA-N. The full InChI is InChI=1S/C28H38N4O2S2/c1-2-16-32(24-12-14-26-27(19-24)35-28(29)30-26)17-15-20-7-10-23(11-8-20)31-36(33,34)25-13-9-21-5-3-4-6-22(21)18-25/h3-6,9,13,18,20,23-24,31H,2,7-8,10-12,14-17,19H2,1H3,(H2,29,30)/t20?,23?,24-/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]naphthalene-2-sulfonamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-2-sulfonamide has a molecular weight of 526.77 g/mol, XLogP of 5.38, 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]naphthalene-2-sulfonamide is sourced from PubChem (CID 46186708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).